(6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17N5O6S4 — CID 70600169

About (6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70600169) has the molecular formula C18H17N5O6S4 and a molecular weight of 527.63 g/mol. Its IUPAC name is (6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70600169
• Molecular Formula: C18H17N5O6S4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.01
• IUPAC Name: (6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)CSc1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)n[nH]1
• InChI: InChI=1S/C18H17N5O6S4/c24-10(4-9-2-1-3-30-9)19-12-14(27)23-13(16(28)29)8(5-31-15(12)23)6-32-17-20-18(22-21-17)33-7-11(25)26/h1-3,12,15H,4-7H2,(H,19,24)(H,25,26)(H,28,29)(H,20,21,22)/t12?,15-/m1/s1
• InChIKey: NDZKQLHONFVMSI-WPZCJLIBSA-N
• XLogP: 1.12
• TPSA: 165.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70600169) is (6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)CSc1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)n[nH]1.

What is the InChIKey of (6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NDZKQLHONFVMSI-WPZCJLIBSA-N. The full InChI is InChI=1S/C18H17N5O6S4/c24-10(4-9-2-1-3-30-9)19-12-14(27)23-13(16(28)29)8(5-31-15(12)23)6-32-17-20-18(22-21-17)33-7-11(25)26/h1-3,12,15H,4-7H2,(H,19,24)(H,25,26)(H,28,29)(H,20,21,22)/t12?,15-/m1/s1.

What are the key properties of (6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 527.63 g/mol, XLogP of 1.12, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70600169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).